Molecular dynamics of the crystal–fluid interface. V. Structure and dynamics of crystal–melt systems

Crystal–melt interfaces at the triple point have been investigated by molecular dynamics techniques. The face–centered-cubic (111), (100), and (110) orientations were simulated using a modified Lennard-Jones potential between particles. Comparisons of structural and dynamic properties are made. Profiles measured through the interfaces show that the (111) and (110) systems have density oscillations of constant period, whereas the period of the (100) oscillations expands on the liquid side of the interfaces. Radial and angular correlation functions through the interface show an abrupt transition from crystal to liquid structure, with an implied interface thickness of several atomic diameters. The lateral diffusion coefficients of the three orientations are approximately equal, but the excess stresses are different.